MMsINC Database Search


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MMsINC code: MMs01175609

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O1N=C(CC1CN(CC=C)C(=O)NCc1ccccc1)c1ccccc1OC

InChI:

InChI=1/C22H25N3O3/c1-3-13-25(22(26)23-15-17-9-5-4-6-10-17)16-18-14-20(24-28-18)19-11-7-8-12-21(19)27-2/h3-12,18H,1,13-16H2,2H3,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2594 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.17041	SlogP: 3.8524	Reactive groups: 0

Topological Properties
Globularity: 0.0316906	Sterimol/B1: 2.2949	Sterimol/B2: 3.21257	Sterimol/B3: 3.82262
Sterimol/B4: 9.00951	Sterimol/L: 20.1133

Surface and Volume Properties
Accessible surface: 697.906	Positive charged surface: 464.682	Negative charged surface: 233.223	Volume: 381.5
Hydrophobic surface: 582.786	Hydrophilic surface: 115.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.